MMsINC Database Search


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MMsINC code: MMs00100151

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C16H17N3O2/c17-8-12-10-19(15-6-2-1-5-14(12)15)11-16(20)18-9-13-4-3-7-21-13/h1-2,5-6,10,13H,3-4,7,9,11H2,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9317 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.78731	SlogP: 2.07458	Reactive groups: 0

Topological Properties
Globularity: 0.0531543	Sterimol/B1: 2.98567	Sterimol/B2: 3.1367	Sterimol/B3: 3.88239
Sterimol/B4: 7.37135	Sterimol/L: 16.0232

Surface and Volume Properties
Accessible surface: 552.368	Positive charged surface: 361.539	Negative charged surface: 184.985	Volume: 279.375
Hydrophobic surface: 411.699	Hydrophilic surface: 140.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.